N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

C27H32N8O2 — CID 46873220

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46873220) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46873220
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N3CCN(C)CC3)nc12
• InChI: InChI=1S/C27H32N8O2/c1-17-6-7-18(26(36)31-22-15-21(37-33-22)27(2,3)4)14-20(17)30-25-24-19(28-16-29-25)8-9-23(32-24)35-12-10-34(5)11-13-35/h6-9,14-16H,10-13H2,1-5H3,(H,28,29,30)(H,31,33,36)
• InChIKey: JSIACTMGWSNYFX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 46873220) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N3CCN(C)CC3)nc12.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is JSIACTMGWSNYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-17-6-7-18(26(36)31-22-15-21(37-33-22)27(2,3)4)14-20(17)30-25-24-19(28-16-29-25)8-9-23(32-24)35-12-10-34(5)11-13-35/h6-9,14-16H,10-13H2,1-5H3,(H,28,29,30)(H,31,33,36).

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 500.61 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46873220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).